CCCBDB calculation results Page

using model chemistry: HF/LANL2DZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at HF/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-267.588734
Energy at 298.15K
HF Energy	-267.588734
Nuclear repulsion energy	221.865795

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.031	-0.259	0.000
C2	0.000	0.659	0.000
C3	0.478	-1.524	0.000
C4	-1.181	-0.006	0.000
C5	-0.870	-1.426	0.000
C6	0.383	2.099	0.000
H7	1.158	-2.342	0.000
H8	-2.152	0.434	0.000
H9	-1.566	-2.233	0.000
H10	-0.502	2.721	0.000
H11	0.974	2.339	0.876
H12	0.974	2.339	-0.876

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3805	1.3804	2.2261	2.2301	2.4460	2.0867	3.2574	3.2618	3.3515	2.7428	2.7428
C2	1.3805		2.2347	1.3552	2.2586	1.4905	3.2164	2.1636	3.2886	2.1225	2.1309	2.1309
C3	1.3804	2.2347		2.2483	1.3516	3.6247	1.0633	3.2786	2.1634	4.3569	3.9924	3.9924
C4	2.2261	1.3552	2.2483		1.4527	2.6229	3.3048	1.0662	2.2597	2.8109	3.3037	3.3037
C5	2.2301	2.2586	1.3516	1.4527		3.7409	2.2248	2.2583	1.0661	4.1630	4.2828	4.2828
C6	2.4460	1.4905	3.6247	2.6229	3.7409		4.5084	3.0331	4.7505	1.0814	1.0837	1.0837
H7	2.0867	3.2164	1.0633	3.3048	2.2248	4.5084		4.3192	2.7253	5.3282	4.7662	4.7662
H8	3.2574	2.1636	3.2786	1.0662	2.2583	3.0331	4.3192		2.7304	2.8206	3.7646	3.7646
H9	3.2618	3.2886	2.1634	2.2597	1.0661	4.7505	2.7253	2.7304		5.0673	5.3035	5.3035
H10	3.3515	2.1225	4.3569	2.8109	4.1630	1.0814	5.3282	2.8206	5.0673		1.7584	1.7584
H11	2.7428	2.1309	3.9924	3.3037	4.2828	1.0837	4.7662	3.7646	5.3035	1.7584		1.7517
H12	2.7428	2.1309	3.9924	3.3037	4.2828	1.0837	4.7662	3.7646	5.3035	1.7584	1.7517

picture of 2-methylfuran state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.915	O1	C2	C6	116.796
O1	C3	C5	109.430	O1	C3	H7	116.686
C2	O1	C3	108.073	C2	C4	C5	107.045
C2	C4	H8	126.220	C2	C6	H10	110.215
C2	C6	H11	110.746	C2	C6	H12	110.746
C3	C5	C6	74.615	C3	C5	H9	126.574
C4	C2	C6	134.289	C4	C5	H9	126.890
C5	C3	H7	133.884	C5	C4	H8	126.734
H10	C6	H11	108.609	H10	C6	H12	108.609
H11	C6	H12	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.462
2	C	0.448
3	C	-0.040
4	C	-0.388
5	C	-0.243
6	C	-0.613
7	H	0.240
8	H	0.233
9	H	0.227
10	H	0.190
11	H	0.204
12	H	0.204

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.048	0.297	0.000	1.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.799	-0.313	0.000
y	-0.313	-29.566	0.000
z	0.000	0.000	-39.190

Traceless
	x	y	z
x	-1.421	-0.313	0.000
y	-0.313	7.928	0.000
z	0.000	0.000	-6.507

Polar
3z²-r²	-13.015
x²-y²	-6.233
xy	-0.313
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	142.259
(<r²>)^1/2	11.927

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H6O (2-methylfuran)

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₅H₆O (2-methylfuran)